[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;ethane

C109H139F18N17O12 — CID 157177604

About [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;ethane

[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;ethane (PubChem CID 157177604) has the molecular formula C109H139F18N17O12 and a molecular weight of 2221.38 g/mol. Its IUPAC name is [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;ethane.

Molecular Properties

• Compound Name: [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;ethane
• PubChem CID: 157177604
• Molecular Formula: C109H139F18N17O12
• Molecular Weight: 2221.38 g/mol
• Exact Mass: 2220.05
• IUPAC Name: [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;ethane
• SMILES: CC.CC.CC.Nc1c(C(F)(F)F)cc(C[C@@H](OC(=O)N2CCC3(CC2)CC(=O)Nc2ccccc23)C(=O)N2CCC(C3CCNCC3)CC2)cc1C(F)(F)F.Nc1c(C(F)(F)F)cc(C[C@@H](OC(=O)N2CCC3(CC2)CC(=O)Nc2ccccc23)C(=O)N2CCC(N3CCNCC3)CC2)cc1C(F)(F)F.Nc1c(C(F)(F)F)cc(C[C@@H](OC(=O)N2CCC3(CC2)CC(=O)Nc2ccccc23)C(=O)N2CCN(C3CCNCC3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C35H41F6N5O4.2C34H40F6N6O4.3C2H6/c36-34(37,38)25-17-21(18-26(30(25)42)35(39,40)41)19-28(31(48)45-13-7-23(8-14-45)22-5-11-43-12-6-22)50-32(49)46-15-9-33(10-16-46)20-29(47)44-27-4-2-1-3-24(27)33;35-33(36,37)24-17-21(18-25(29(24)41)34(38,39)40)19-27(30(48)45-11-5-22(6-12-45)44-15-9-42-10-16-44)50-31(49)46-13-7-32(8-14-46)20-28(47)43-26-4-2-1-3-23(26)32;35-33(36,37)24-17-21(18-25(29(24)41)34(38,39)40)19-27(30(48)45-15-13-44(14-16-45)22-5-9-42-10-6-22)50-31(49)46-11-7-32(8-12-46)20-28(47)43-26-4-2-1-3-23(26)32;3*1-2/h1-4,17-18,22-23,28,43H,5-16,19-20,42H2,(H,44,47);2*1-4,17-18,22,27,42H,5-16,19-20,41H2,(H,43,47);3*1-2H3/t28-;2*27-;;;/m111.../s1
• InChIKey: AOEUEUDCQGOLPF-PCCJFEAWSA-N
• XLogP: 18.30
• TPSA: 357.48 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2221.38
LogP ≤ 5	18.30
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;ethane?

The IUPAC name of [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;ethane (CID 157177604) is [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;ethane.

What is the SMILES notation for [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;ethane?

The canonical SMILES for [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;ethane is CC.CC.CC.Nc1c(C(F)(F)F)cc(C[C@@H](OC(=O)N2CCC3(CC2)CC(=O)Nc2ccccc23)C(=O)N2CCC(C3CCNCC3)CC2)cc1C(F)(F)F.Nc1c(C(F)(F)F)cc(C[C@@H](OC(=O)N2CCC3(CC2)CC(=O)Nc2ccccc23)C(=O)N2CCC(N3CCNCC3)CC2)cc1C(F)(F)F.Nc1c(C(F)(F)F)cc(C[C@@H](OC(=O)N2CCC3(CC2)CC(=O)Nc2ccccc23)C(=O)N2CCN(C3CCNCC3)CC2)cc1C(F)(F)F.

What is the InChIKey of [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;ethane?

The InChIKey is AOEUEUDCQGOLPF-PCCJFEAWSA-N. The full InChI is InChI=1S/C35H41F6N5O4.2C34H40F6N6O4.3C2H6/c36-34(37,38)25-17-21(18-26(30(25)42)35(39,40)41)19-28(31(48)45-13-7-23(8-14-45)22-5-11-43-12-6-22)50-32(49)46-15-9-33(10-16-46)20-29(47)44-27-4-2-1-3-24(27)33;35-33(36,37)24-17-21(18-25(29(24)41)34(38,39)40)19-27(30(48)45-11-5-22(6-12-45)44-15-9-42-10-16-44)50-31(49)46-13-7-32(8-14-46)20-28(47)43-26-4-2-1-3-23(26)32;35-33(36,37)24-17-21(18-25(29(24)41)34(38,39)40)19-27(30(48)45-15-13-44(14-16-45)22-5-9-42-10-6-22)50-31(49)46-11-7-32(8-12-46)20-28(47)43-26-4-2-1-3-23(26)32;3*1-2/h1-4,17-18,22-23,28,43H,5-16,19-20,42H2,(H,44,47);2*1-4,17-18,22,27,42H,5-16,19-20,41H2,(H,43,47);3*1-2H3/t28-;2*27-;;;/m111.../s1.

What are the key properties of [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;ethane?

[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;ethane has a molecular weight of 2221.38 g/mol, XLogP of 18.30, 15 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;ethane is sourced from PubChem (CID 157177604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).